Li Ru, Burchfield Larry A, Askar Khalid, Al Fahim Mohamed, Issa Al Nahyan Hamdan Bin, Choi Daniel S
Mechanical Engineering Department, Khalifa University PO Box 127788 Abu Dhabi United Arab Emirates
Alfields Research & Consultancy PO Box 279 Abu Dhabi United Arab Emirates.
RSC Adv. 2020 Oct 22;10(64):38782-38787. doi: 10.1039/d0ra05593j. eCollection 2020 Oct 21.
In this report, a new carbon allotrope named nanoleite is proposed. Its crystal structure is constructed by embedding carbon nanotubes into the matrix of lonsdaleite periodically, leading to a hexagonal primitive unit cell. The equilibrium structure of nanoleite is fully relaxed by density functional theory calculation, and we demonstrate that nanoleite is a semiconductor with an indirect energy bandgap of 2.06 eV. Furthermore, it has a high absorption coefficient in the visible spectrum range, which is comparable to that of the gallium arsenide and indium phosphide. X-ray diffraction patterns and phonon modes are also studied.
在本报告中，提出了一种名为纳米微晶石墨的新型碳同素异形体。其晶体结构是通过将碳纳米管周期性地嵌入六方金刚石的基体中构建而成，从而形成一个六方原始晶胞。通过密度泛函理论计算得到了纳米微晶石墨的平衡结构，并且我们证明纳米微晶石墨是一种间接带隙为2.06 eV的半导体。此外，它在可见光谱范围内具有较高的吸收系数，这与砷化镓和磷化铟相当。还研究了X射线衍射图谱和声子模式。
